PubChemLite - Nsc644734 (C16H18ClN7OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NNC(=O)C)/C(=N/NC(=S)NN)/C=C/C2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H18ClN7OS2/c1-9-14(27-16(19-9)24-21-10(2)25)13(22-23-15(26)20-18)8-5-11-3-6-12(17)7-4-11/h3-8H,18H2,1-2H3,(H,19,24)(H,21,25)(H2,20,23,26)/b8-5+,22-13+

InChIKey

ICMMDLUKXDNWCM-OWTPYQNBSA-N

Compound name

1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-aminothiourea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	424.07756	196.1
[M+Na]+	446.05950	200.5
[M-H]-	422.06300	201.7
[M+NH4]+	441.10410	206.6
[M+K]+	462.03344	192.6
[M+H-H2O]+	406.06754	187.6
[M+HCOO]-	468.06848	207.9
[M+CH3COO]-	482.08413	235.9
[M+Na-2H]-	444.04495	195.2
[M]+	423.06973	196.3
[M]-	423.07083	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.07756

196.1

[M+Na]+

446.05950

200.5

[M-H]-

422.06300

201.7

[M+NH4]+

441.10410

206.6

[M+K]+

462.03344

192.6

[M+H-H2O]+

406.06754

187.6

[M+HCOO]-

468.06848

207.9

[M+CH3COO]-

482.08413

235.9

[M+Na-2H]-

444.04495

195.2

[M]+

423.06973

196.3

[M]-

423.07083

196.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc644734

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe